[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene

C20H20FeO2 — CID 131700222

IUPAC—
SMILESCOc1cc(/C=C/[C]2[CH][CH][CH][CH]2)cc(OC)c1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C15H15O2.C5H5.Fe/c1-16-14-9-13(10-15(11-14)17-2)8-7-12-5-3-4-6-12;1-2-4-5-3-1;/h3-11H,1-2H3;1-5H;/b8-7+;;
InChIKeySJVQAYMPHYMMFR-MIIBGCIDSA-N
MW348.22 g/mol
LogP4.14
Rot. Bonds4

About [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene

[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene (PubChem CID 131700222) has the molecular formula C20H20FeO2 and a molecular weight of 348.22 g/mol.

Molecular Properties

Compound Name[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene
PubChem CID131700222
Molecular FormulaC20H20FeO2
Molecular Weight348.22 g/mol
Exact Mass348.08
IUPAC Name—
SMILESCOc1cc(/C=C/[C]2[CH][CH][CH][CH]2)cc(OC)c1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C15H15O2.C5H5.Fe/c1-16-14-9-13(10-15(11-14)17-2)8-7-12-5-3-4-6-12;1-2-4-5-3-1;/h3-11H,1-2H3;1-5H;/b8-7+;;
InChIKeySJVQAYMPHYMMFR-MIIBGCIDSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178
CID 11280912
CID 11280912
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]naphthalene
CID 44563763
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346
3-(3,5-dimethoxyphenyl)prop-2-en-1-ol
CID 71346140
1-[(Z)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 6604874
phosphane;1,3,5-trimethoxybenzene
CID 175232895
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
CID 46190891
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507

Frequently Asked Questions

What is the IUPAC name of [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene?
The IUPAC name of [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene (CID 131700222) is not available.
What is the SMILES notation for [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene?
The canonical SMILES for [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene is COc1cc(/C=C/[C]2[CH][CH][CH][CH]2)cc(OC)c1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene?
The InChIKey is SJVQAYMPHYMMFR-MIIBGCIDSA-N. The full InChI is InChI=1S/C15H15O2.C5H5.Fe/c1-16-14-9-13(10-15(11-14)17-2)8-7-12-5-3-4-6-12;1-2-4-5-3-1;/h3-11H,1-2H3;1-5H;/b8-7+;;.
What are the key properties of [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene?
[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene has a molecular weight of 348.22 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene is sourced from PubChem (CID 131700222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).